CID 43647221

1-[(4-methoxyphenyl)methyl]-3,5-dimethyl-1h-pyrazole-4-carbaldehyde

Structural Information

Molecular Formula
C14H16N2O2
SMILES
CC1=C(C(=NN1CC2=CC=C(C=C2)OC)C)C=O
InChI
InChI=1S/C14H16N2O2/c1-10-14(9-17)11(2)16(15-10)8-12-4-6-13(18-3)7-5-12/h4-7,9H,8H2,1-3H3
InChIKey
MVTAXJHLUMWNBU-UHFFFAOYSA-N
Compound name
1-[(4-methoxyphenyl)methyl]-3,5-dimethylpyrazole-4-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

244.12119 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.128466 154.6
[M+Na]+ 267.110408 165.1
[M-H]- 243.113914 159.6
[M+NH4]+ 262.155013 171.8
[M+K]+ 283.084348 161.5
[M+H-H2O]+ 227.118450 146.6
[M+HCOO]- 289.119391 177.8
[M+CH3COO]- 303.135041 195.1
[M+Na-2H]- 265.095856 157.2
[M]+ 244.12064142 159.2
[M]- 244.12173858 159.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe